| Properties | Image |
|---|
| MNX_ID | MNXM46877 |
 |
| reference | keggD:D03522 |
| formula | C44H70CaO8 |
| global charge | 0 |
| mol weight | 767.114 |
| InChIKey | NJTMVDAFPIEZAJ-BMKVUGPNSA-L |
| InChI | InChI=1S/2C22H36O4.Ca/c2*1-3-4-5-9-17(23)11-12-18-19-13-16(8-6-7-10-21(25)26)14-22(19,2)15-20(18)24;/h2*8,11-12,17-20,23-24H,3-7,9-10,13-15H2,1-2H3,(H,25,26);/q;;+2/p-2/b2*12-11+,16-8-;/t2*17-,18+,19+,20+,22-;/m00./s1 |
| SMILES | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(C)C/C(=C\CCCC(=O)[O-])C[C@H]12.CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(C)C/C(=C\CCCC(=O)[O-])C[C@H]12.[Ca+2] |
MNX internals
| InChI (mnx) | InChI=1/2C22H36O4.Ca/c2*1-3-4-5-9-17(23)11-12-18-19-13-16(8-6-7-10-21(25)26)14-22(19,2)15-20(18)24;/h2*8,11-12,17-20,23-24H,3-7,9-10,13-15H2,1-2H3,(H,25,26);/q;;+2/b2*12-11+,16-8-;/t2*17-,18+,19+,20+,22-;/m00./s1 |
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| SMILES (mnx) | [CH3:1][CH2:3][CH2:4][CH2:5][CH2:9][C@@H:17](/[CH:11]=[CH:12]/[C@@H:18]1[C@H:19]2[CH2:13]/[C:16](=[CH:8]/[CH2:6][CH2:7][CH2:10][C:21](=[O:25])[OH:26])[CH2:14][C@@:22]2([CH3:2])[CH2:15][C@H:20]1[OH:24])[OH:23].[CH3:27][CH2:29][CH2:30][CH2:31][CH2:35][C@@H:43](/[CH:37]=[CH:38]/[C@@H:44]1[C@H:45]2[CH2:39]/[C:42](=[CH:34]/[CH2:32][CH2:33][CH2:36][C:47](=[O:51])[OH:52])[CH2:40][C@@:48]2([CH3:28])[CH2:41][C@H:46]1[OH:50])[OH:49].[Ca+2:53] |
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